Research Article
The Application of CA and PCA to the Evaluation of Lipophilicity and Physicochemical Properties of Tetracyclic Diazaphenothiazine Derivatives
Table 5
Values of physicochemical properties for derivatives 1–11.
| | No. | MM | μ (D) | VM (Å3) | PSA (Å2) | HOMO (eV) | LUMO (eV) | Gap (eV) |
| | 1 | 266.342 | 12.1387 | 236.8 | 32.57 | −0.323134 | −0.220941 | −0.10219 | | 2 | 345.236 | 12.355 | 254.69 | 32.57 | −0.324275 | −0.224889 | −0.09939 | | 3 | 345.236 | 13.4737 | 254.69 | 32.57 | −0.325208 | −0.225792 | −0.09942 | | 4 | 300.785 | 12.4105 | 250.34 | 32.57 | −0.324502 | −0.223992 | −0.10051 | | 5 | 284.330 | 12.4232 | 241.73 | 32.57 | −0.327587 | −0.225137 | −0.10245 | | 6 | 392.236 | 13.2687 | 260.79 | 32.57 | −0.320785 | −0.225700 | −0.09509 | | 7 | 314.811 | 13.7753 | 266.9 | 32.57 | −0.32108 | −0.222058 | −0.09902 | | 8 | 298.357 | 13.8931 | 258.29 | 32.57 | −0.324334 | −0.222905 | −0.10143 | | 9 | 280.367 | 13.6158 | 256.36 | 32.57 | −0.319921 | −0.21898 | −0.10094 | | 10 | 296.366 | 14.8075 | 262.35 | 41.80 | −0.312113 | −0.213951 | −0.09816 | | 11 | 266.339 | 9.4344 | 230.61 | 32.57 | −0.331136 | −0.223702 | −0.10743 |
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